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Selective sampling of transition paths.
- Source :
-
Journal of Chemical Physics . 10/21/2007, Vol. 127 Issue 15, p154106. 7p. 2 Diagrams, 5 Graphs. - Publication Year :
- 2007
-
Abstract
- In this short paper, we introduce an approximate method for the quick estimate of rate constants based on a simple sampling method of reactive transition paths over high energy barriers. It makes use of the previously introduced accelerated molecular dynamics (MD) simulation method to generate initial points for trajectory shooting. The accelerated MD simulations, although with the loss of real dynamics, lead to a quick calculation of thermodynamic properties and at the same time produce an ensemble of configurations with an enhanced sampling over the phase space that is more “reactive.” The forward/backward trajectory shooting as that used in the transition path sampling method is then initiated from the configurations obtained from accelerated MD simulations to generate transition paths on the original unbiased potential. This method selectively enhances sampling of successful trajectories and at the same time accelerates significantly the calculation of rate constants. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 127
- Issue :
- 15
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 27183109
- Full Text :
- https://doi.org/10.1063/1.2779325